6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid

C19H19F3N4O5 — CID 46864734

IUPAC6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cc(C(F)(F)F)ncc2=O)nc1
InChIInChI=1S/C19H19F3N4O5/c20-19(21,22)14-10-26(16(27)9-23-14)13(7-11-3-5-31-6-4-11)17(28)25-15-2-1-12(8-24-15)18(29)30/h1-2,8-11,13H,3-7H2,(H,29,30)(H,24,25,28)/t13-/m0/s1
InChIKeyYCNJEVZNUZJGFI-ZDUSSCGKSA-N
MW440.38 g/mol
LogP2.35
Rot. Bonds6

About 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid

6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 46864734) has the molecular formula C19H19F3N4O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID46864734
Molecular FormulaC19H19F3N4O5
Molecular Weight440.38 g/mol
Exact Mass440.13
IUPAC Name6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cc(C(F)(F)F)ncc2=O)nc1
InChIInChI=1S/C19H19F3N4O5/c20-19(21,22)14-10-26(16(27)9-23-14)13(7-11-3-5-31-6-4-11)17(28)25-15-2-1-12(8-24-15)18(29)30/h1-2,8-11,13H,3-7H2,(H,29,30)(H,24,25,28)/t13-/m0/s1
InChIKeyYCNJEVZNUZJGFI-ZDUSSCGKSA-N
XLogP2.35
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid (CID 46864734) is 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cc(C(F)(F)F)ncc2=O)nc1.
What is the InChIKey of 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is YCNJEVZNUZJGFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19F3N4O5/c20-19(21,22)14-10-26(16(27)9-23-14)13(7-11-3-5-31-6-4-11)17(28)25-15-2-1-12(8-24-15)18(29)30/h1-2,8-11,13H,3-7H2,(H,29,30)(H,24,25,28)/t13-/m0/s1.
What are the key properties of 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid?
6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 440.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 46864734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).